4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole

C9H12BrF3N2S — CID 59739602

IUPAC4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)Sc1c(CBr)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H12BrF3N2S/c1-5(2)16-8-6(4-10)7(9(11,12)13)14-15(8)3/h5H,4H2,1-3H3
InChIKeyOKRYCEPDEWFMKE-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.83
Rot. Bonds3

About 4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole

4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole (PubChem CID 59739602) has the molecular formula C9H12BrF3N2S and a molecular weight of 317.17 g/mol. Its IUPAC name is 4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole
PubChem CID59739602
Molecular FormulaC9H12BrF3N2S
Molecular Weight317.17 g/mol
Exact Mass315.99
IUPAC Name4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)Sc1c(CBr)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H12BrF3N2S/c1-5(2)16-8-6(4-10)7(9(11,12)13)14-15(8)3/h5H,4H2,1-3H3
InChIKeyOKRYCEPDEWFMKE-UHFFFAOYSA-N
XLogP3.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole (CID 59739602) is 4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole is CC(C)Sc1c(CBr)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole?
The InChIKey is OKRYCEPDEWFMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N2S/c1-5(2)16-8-6(4-10)7(9(11,12)13)14-15(8)3/h5H,4H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole?
4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole has a molecular weight of 317.17 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59739602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).